CAS Number: 522-12-3
SMILES : O=C1c2c(O)cc(O)cc2OC(c3cc(O)c(O)cc3)=C1OC4C(O)C(O)C(O)C(C)O4
CHEM   : Quercitrin
MOL FOR: C21 H20 O11 
MOL WT : 448.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  0.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  705.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-020  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.57E-018  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 2.02E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 2.7E-016 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2470
       log Kow used: 0.43 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  64 mg/L (16 deg C)
        Exper. Ref:  SEIDELL,A (1941)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.73E-030  atm-m3/mole  (1.76E-025 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.536E-023 atm-m3/mole  (1.556E-018 Pa-m3/mole)
      VP:   6.43E-020 mm Hg (source: MPBPVP)
      WS:   2.47E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -28.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.580
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9175
   Biowin2 (Non-Linear Model)     :   0.1925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5381
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4694
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.69E-016 Pa (2.02E-018 mm Hg)
  Log Koa (Koawin est  ): 28.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+010 
       Octanol/air (Koa) model:  9.33E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.3044 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.224 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  77.01  L/kg (MCI method)
      Log Koc:  1.887       (MCI method)
      Koc    :  11.96  L/kg (Kow method)
      Log Koc:  1.078       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.6430 days (HL = 0.0002275 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9446)
   Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.9446)
       log Kow used: 0.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.73E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.166E+026  hours   (2.986E+025 days)
    Half-Life from Model Lake : 7.818E+027  hours   (3.257E+026 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.04e-013       0.323        1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 736 hr